3-amino-4-chloro-N-(3-ethoxypropyl)benzene-1-sulfonamide

• ChemBase ID: 49812
• Molecular Formular: C11H17ClN2O3S
• Molecular Mass: 292.78228
• Monoisotopic Mass: 292.06484109
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCCOCC
• Canonical SMILES: CCOCCCNS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C11H17ClN2O3S/c1-2-17-7-3-6-14-18(15,16)9-4-5-10(12)11(13)8-9/h4-5,8,14H,2-3,6-7,13H2,1H3
• InChIKey: GUUXSBLUKCRZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(3-ethoxypropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(3-ethoxypropyl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-(3-ethoxypropyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD11124989
• PubChem SID: 162054575
• PubChem CID: 29788580

CALCULATED PROPERTIES

• Acid pKa: 9.704267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9478249
• LogD (pH = 7.4): 0.9459591
• Log P: 0.9478636
• Molar Refractivity: 73.2753 cm^3
• Polarizability: 28.59704 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false